6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C55H84O25 — CID 156602828

About 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156602828) has the molecular formula C55H84O25 and a molecular weight of 1145.25 g/mol. Its IUPAC name is 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156602828
• Molecular Formula: C55H84O25
• Molecular Weight: 1145.25 g/mol
• Exact Mass: 1144.53
• IUPAC Name: 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C1OC1OCC(O)(CO)C1O
• InChI: InChI=1S/C55H84O25/c1-22-30(59)31(60)34(63)43(73-22)78-39-38(77-46-40(65)55(71,20-56)21-72-46)36(75-24(3)57)23(2)74-45(39)80-48(70)54-16-14-49(4,5)18-26(54)25-10-11-28-50(6)19-27(58)41(79-44-35(64)32(61)33(62)37(76-44)42(66)67)53(9,47(68)69)29(50)12-13-52(28,8)51(25,7)15-17-54/h10,22-23,26-41,43-46,56,58-65,71H,11-21H2,1-9H3,(H,66,67)(H,68,69)
• InChIKey: CBIMCRGYNDQVSY-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 394.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.25
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156602828) is 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C1OC1OCC(O)(CO)C1O.

What is the InChIKey of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is CBIMCRGYNDQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H84O25/c1-22-30(59)31(60)34(63)43(73-22)78-39-38(77-46-40(65)55(71,20-56)21-72-46)36(75-24(3)57)23(2)74-45(39)80-48(70)54-16-14-49(4,5)18-26(54)25-10-11-28-50(6)19-27(58)41(79-44-35(64)32(61)33(62)37(76-44)42(66)67)53(9,47(68)69)29(50)12-13-52(28,8)51(25,7)15-17-54/h10,22-23,26-41,43-46,56,58-65,71H,11-21H2,1-9H3,(H,66,67)(H,68,69).

What are the key properties of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1145.25 g/mol, XLogP of -0.64, 12 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156602828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).